Receptor
PDB id Resolution Class Description Source Keywords
4LAY 1.7 Å EC: 5.2.1.8 CRYSTAL STRUCTURE ANALYSIS OF FKBP52, COMPLEX WITH I63 HOMO SAPIENS FK-506 BINDING DOMAIN HSP90 COCHAPERONE IMMUNOPHILIN PEPTPROLYL ISOMERASE PROTEIN FOLDING ISOMERASE
Ref.: CRYSTAL STRUCTURES OF THE FREE AND LIGAND-BOUND FK1 DOMAIN SEGMENT OF FKBP52 REVEAL A FLEXIBLE INTER-DO HINGE. J.MOL.BIOL. V. 425 4134 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
I63 A:301;
Valid;
none;
submit data
583.669 C32 H41 N O9 CCC(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LAY 1.7 Å EC: 5.2.1.8 CRYSTAL STRUCTURE ANALYSIS OF FKBP52, COMPLEX WITH I63 HOMO SAPIENS FK-506 BINDING DOMAIN HSP90 COCHAPERONE IMMUNOPHILIN PEPTPROLYL ISOMERASE PROTEIN FOLDING ISOMERASE
Ref.: CRYSTAL STRUCTURES OF THE FREE AND LIGAND-BOUND FK1 DOMAIN SEGMENT OF FKBP52 REVEAL A FLEXIBLE INTER-DO HINGE. J.MOL.BIOL. V. 425 4134 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 4LAY - I63 C32 H41 N O9 CCC(C)(C)C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4LAX - FK5 C44 H69 N O12 C[C@@H]1C[....
2 4LAY - I63 C32 H41 N O9 CCC(C)(C)C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4LAX - FK5 C44 H69 N O12 C[C@@H]1C[....
2 4LAY - I63 C32 H41 N O9 CCC(C)(C)C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: I63; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 I63 1 1
2 AP1 0.724138 0.913793
3 0MC 0.716667 0.846154
4 0MD 0.716667 0.846154
5 37L 0.70339 0.866667
6 0OS 0.641667 0.632911
7 L2Q 0.557971 0.793651
8 5B8 0.555556 0.772727
9 SB3 0.550459 0.842105
10 37K 0.527778 0.78125
11 5BG 0.464286 0.8
12 SBX 0.444444 0.810345
Similar Ligands (3D)
Ligand no: 1; Ligand: I63; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LAY; Ligand: I63; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4lay.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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